5-methylsulfanyl-11-propanoyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

C12H15N5O2S — CID 10469643

IUPAC5-methylsulfanyl-11-propanoyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCCC(=O)N1CCc2nc3nc(SC)[nH]n3c(=O)c2C1
InChIInChI=1S/C12H15N5O2S/c1-3-9(18)16-5-4-8-7(6-16)10(19)17-11(13-8)14-12(15-17)20-2/h3-6H2,1-2H3,(H,13,14,15)
InChIKeyBYZLRCOVNZRXHU-UHFFFAOYSA-N
MW293.35 g/mol
LogP0.43
Rot. Bonds2

About 5-methylsulfanyl-11-propanoyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

5-methylsulfanyl-11-propanoyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 10469643) has the molecular formula C12H15N5O2S and a molecular weight of 293.35 g/mol. Its IUPAC name is 5-methylsulfanyl-11-propanoyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

Molecular Properties

Compound Name5-methylsulfanyl-11-propanoyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID10469643
Molecular FormulaC12H15N5O2S
Molecular Weight293.35 g/mol
Exact Mass293.09
IUPAC Name5-methylsulfanyl-11-propanoyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCCC(=O)N1CCc2nc3nc(SC)[nH]n3c(=O)c2C1
InChIInChI=1S/C12H15N5O2S/c1-3-9(18)16-5-4-8-7(6-16)10(19)17-11(13-8)14-12(15-17)20-2/h3-6H2,1-2H3,(H,13,14,15)
InChIKeyBYZLRCOVNZRXHU-UHFFFAOYSA-N
XLogP0.43
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-methylsulfanyl-11-propanoyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The IUPAC name of 5-methylsulfanyl-11-propanoyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 10469643) is 5-methylsulfanyl-11-propanoyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.
What is the SMILES notation for 5-methylsulfanyl-11-propanoyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The canonical SMILES for 5-methylsulfanyl-11-propanoyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is CCC(=O)N1CCc2nc3nc(SC)[nH]n3c(=O)c2C1.
What is the InChIKey of 5-methylsulfanyl-11-propanoyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is BYZLRCOVNZRXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2S/c1-3-9(18)16-5-4-8-7(6-16)10(19)17-11(13-8)14-12(15-17)20-2/h3-6H2,1-2H3,(H,13,14,15).
What are the key properties of 5-methylsulfanyl-11-propanoyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
5-methylsulfanyl-11-propanoyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one has a molecular weight of 293.35 g/mol, XLogP of 0.43, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfanyl-11-propanoyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 10469643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).